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PUBCHEM-ZINC06710060

 MMsINC code: MMs03845544
Type: Neutral
Formula: C17H22N2O
SMILES:   OC(CNCc1ccc(N(C)C)cc1)c1ccccc1
InChI:   InChI=1/C17H22N2O/c1-19(2)16-10-8-14(9-11-16)12-18-13-17(20)15-6-4-3-5-7-15/h3-11,17-18,20H,12-13H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -2.61815  SlogP: 2.9377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296724  Sterimol/B1: 2.31991  Sterimol/B2: 2.99639  Sterimol/B3: 3.7541
  Sterimol/B4: 4.98673  Sterimol/L: 18.4935 
 
 Surface and Volume Properties
  Accessible surface: 557.703  Positive charged surface: 395.727  Negative charged surface: 161.976  Volume: 289.875
  Hydrophobic surface: 502.583  Hydrophilic surface: 55.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03845545
PUBCHEM-ZINC06710060